N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide

C21H16N2O6S2 — CID 151498877

IUPACN-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)c1cccc(NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H16N2O6S2/c24-23(25)19-10-3-1-7-16(19)14-30(26)18-9-5-8-17(13-18)22-31(27,28)21-12-15-6-2-4-11-20(15)29-21/h1-13,22H,14H2
InChIKeyPPZKFAIZHCVRNL-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.45
Rot. Bonds7

About N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide

N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide (PubChem CID 151498877) has the molecular formula C21H16N2O6S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide
PubChem CID151498877
Molecular FormulaC21H16N2O6S2
Molecular Weight456.50 g/mol
Exact Mass456.04
IUPAC NameN-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide
SMILESO=[N+]([O-])c1ccccc1CS(=O)c1cccc(NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H16N2O6S2/c24-23(25)19-10-3-1-7-16(19)14-30(26)18-9-5-8-17(13-18)22-31(27,28)21-12-15-6-2-4-11-20(15)29-21/h1-13,22H,14H2
InChIKeyPPZKFAIZHCVRNL-UHFFFAOYSA-N
XLogP4.45
TPSA119.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide
CID 151797824
N-[3-(aminomethyl)phenyl]-1-benzofuran-2-sulfonamide
CID 155551049
N-[2-[(dimethylamino)methyl]phenyl]-1-benzofuran-2-sulfonamide
CID 154864109
N-[5-hydroxy-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 122448292
N-[5-chloro-2-[(3-nitrophenyl)methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 57377888
N-(2-benzylsulfinyl-5-fluoro-3-pyridinyl)-1-benzofuran-2-sulfonamide
CID 71728260
sodium (2-nitrophenyl)methanesulfinate
CID 165455287
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2-nitrophenyl)acetamide
CID 41075665
4-(1-benzofuran-2-yl)-1-[(2-nitrophenyl)methyl]pyridin-1-ium
CID 118730708
N-(5-fluoro-2-hydroxyphenyl)-1-benzofuran-2-sulfonamide
CID 86779062
N-[2-[(3-aminophenyl)methylsulfanyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide;N-[2-[(3-aminophenyl)methylsulfinyl]-5-chlorophenyl]-1-benzofuran-2-sulfonamide
CID 88536903
N-[5-chloro-2-[[3-(methanesulfonamido)phenyl]methylsulfanyl]phenyl]-1-benzofuran-2-sulfonamide
CID 71714815

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide (CID 151498877) is N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide is O=[N+]([O-])c1ccccc1CS(=O)c1cccc(NS(=O)(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide?
The InChIKey is PPZKFAIZHCVRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6S2/c24-23(25)19-10-3-1-7-16(19)14-30(26)18-9-5-8-17(13-18)22-31(27,28)21-12-15-6-2-4-11-20(15)29-21/h1-13,22H,14H2.
What are the key properties of N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide?
N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide has a molecular weight of 456.50 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-nitrophenyl)methylsulfinyl]phenyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 151498877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).